1-(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-2-methyl-1H-indole-3-carbonitrile

• ChemBase编号: 427161
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)Cn1c(C)c(c2c1cccc2)C#N
• InChI: InChI=1S/C20H19N5O/c1-3-19-22-9-14-10-24(11-17(14)23-19)20(26)12-25-13(2)16(8-21)15-6-4-5-7-18(15)25/h4-7,9H,3,10-12H2,1-2H3
• InChIKey: FYSKSJXIXHKKIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-2-methyl-1H-indole-3-carbonitrile
• IUPAC传统名: 1-(2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-2-methylindole-3-carbonitrile
• 别名: 1-[2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-2-methyl-1H-indole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4145164
• LogD (pH = 7.4): 2.4145951
• Log P: 2.414596
• 摩尔折射率: 99.1733 cm^3
• 极化性: 38.381027 Å^3
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.36
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 3